6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one

• ChemBase编号: 410016
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(noc2c1CCCC2)C(=O)N1CC(=O)N(C(C1)C)c1c(C)cccc1
• Canonical SMILES: CC1CN(CC(=O)N1c1ccccc1C)C(=O)c1noc2c1CCCC2
• InChI: InChI=1S/C20H23N3O3/c1-13-7-3-5-9-16(13)23-14(2)11-22(12-18(23)24)20(25)19-15-8-4-6-10-17(15)26-21-19/h3,5,7,9,14H,4,6,8,10-12H2,1-2H3
• InChIKey: FRNPURDYQVFAPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• IUPAC传统名: 6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonyl)piperazin-2-one
• 别名: 6-methyl-1-(2-methylphenyl)-4-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.266163
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7728045
• LogD (pH = 7.4): 2.7728045
• Log P: 2.7728045
• 摩尔折射率: 98.4823 cm^3
• 极化性: 36.69771 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.54
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2